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EC number: 906-936-4 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- < 1
- Temp.:
- 25 °C
- pH:
- 7.5
- Details on results:
- Retention times of the reference materials ranged from approximately 1.36 to 12.3 minutes, while that for the test material averaged 1.12 minutes. Table 1 summarizes retention times for reference materials, while Table 2 summarizes retention time, calculated k’, and log Pow values associated with elution of the test material. The estimated log Pow value was < 1.0, which is in fair agreement with the average value of log Pow = -1.75 estimated from the structure fragment calculation method of USEPA KOWWIN program for triethylene glycol, diethylene glycol, and tetraethylene glycol (USEPA, 2012).
The OECD Guideline gives recommendations for validating the results of this log Pow prediction by HPLC. For example, the value of log Pow derived from repeated measurements made under identical HPLC conditions and using the same set of reference substances should fall within a range of + 0.1 log units. Typically, the correlation coefficient R for the relationship between log k’ and log Pow for a set of test substances is around 0.9, corresponding to a variation in estimated octanol/water partition coefficient of log Pow ± 0.5 log units. The results of the present study meet or exceed these recommended validation criteria, where replicate log Pow determinations were identical, and the correlation coefficient (R) was 0.995. - Conclusions:
- A log Pow value of < 1.0 was estimated from the HPLC retention time of Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade.
- Executive summary:
The octanol/water partition coefficient (log Pow) for Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade was estimated following the OECD Guideline 117: HPLC method. A standard solution was prepared for calibration of log Pow versus HPLC retention time (capacity factor, log k’) relationship, which contained five reference compounds (25 mg/L each) having measured log Pow values ranging from 1.0 – 6.5. Analysis of this mixed standard solution, along with a similarly prepared solution of the test material produced HPLC retention times (tR) for each of the reference compounds and test material based on detection of chromatographic peaks by the UV-absorbance. The dead time (to) for the HPLC assay was determined from duplicate analyses of a solution containing an unretained substance (urea). A linear regression of the HPLC capacity factor (log k’) versus log Pow was made from the resulting data, giving a line with slope = 3.24, intercept = 3.13, and coefficient of determination (R2) = 0.990. From this resulting regression equation, a log Pow value of < 1.0 was estimated from the HPLC retention time of Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade.
Reference
Table 1. Measured Log POWand HPLC Retention Times for the Reference Materials
Sample ID |
Retention Time (min) |
||||
Acetanilide (log POW= 0.725) |
Methyl Benzoate (log POW= 2.26) |
Chlorobenzene (log POW= 0.725) |
Acetanilide (log POW= 3.06) |
DDT (log POW= 6.33) |
|
std mix 1 |
1.36 |
1.77 |
2.24 |
4.26 |
12.4 |
std mix 2 |
1.36 |
1.77 |
2.24 |
4.26 |
12.3 |
std mix 3 |
1.36 |
1.77 |
2.24 |
4.24 |
12.3 |
std mix 4 |
1.36 |
1.77 |
2.24 |
4.24 |
12.3 |
Table 2. Retention Time and Estimated Log POWValue
Sample ID |
Retention Time (min) |
K’ |
log k’ |
Log POW |
Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade-1 |
1.12 |
-0.0256 |
NA |
<1.0 |
Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade-2 |
1.12 |
-0.0274 |
NA |
<1.0 |
Average |
1.12 |
-0.0265 |
NA |
<1.0 |
The t0 retention time from the Urea injection was 1.15 minutes.
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1
- at the temperature of:
- 25 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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